From cc606ba8f8f25e6ee8dad9a39d63cc8d5b52496d Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 25 Sep 2023 14:17:00 +0200 Subject: [PATCH] Fix 5z_bfd basis --- data/basis/cc-pv5z_ecp_bfd | 696 ++++++++++++++++++------------------- 1 file changed, 348 insertions(+), 348 deletions(-) diff --git a/data/basis/cc-pv5z_ecp_bfd b/data/basis/cc-pv5z_ecp_bfd index 84b0300e..1d4cebff 100644 --- a/data/basis/cc-pv5z_ecp_bfd +++ b/data/basis/cc-pv5z_ecp_bfd @@ -1,5 +1,5 @@ ALUMINUM -s 9 1.00 +s 9 1 0.045518 0.206193 2 0.100308 0.559887 3 0.221051 0.407852 @@ -9,15 +9,15 @@ s 9 1.00 7 5.213294 -0.003935 8 11.488606 0.000470 9 25.317597 -0.000014 -s 1 1.00 +s 1 1 0.056415 1.000000 -s 1 1.00 +s 1 1 0.155063 1.000000 -s 1 1.00 +s 1 1 0.332041 1.000000 -s 1 1.00 +s 1 1 0.725343 1.000000 -p 9 1.00 +p 9 1 0.014848 0.009932 2 0.030967 0.160212 3 0.064586 0.389171 @@ -27,37 +27,37 @@ p 9 1.00 7 1.221985 -0.053293 8 2.548578 0.004846 9 5.315330 -0.000726 -p 1 1.00 +p 1 1 0.033949 1.000000 -p 1 1.00 +p 1 1 0.083154 1.000000 -p 1 1.00 +p 1 1 0.251360 1.000000 -p 1 1.00 +p 1 1 0.314422 1.000000 -d 1 1.00 +d 1 1 0.088651 1.000000 -d 1 1.00 +d 1 1 0.241216 1.000000 -d 1 1.00 +d 1 1 0.575129 1.000000 -d 1 1.00 +d 1 1 0.989127 1.000000 -f 1 1.00 +f 1 1 0.148598 1.000000 -f 1 1.00 +f 1 1 0.374850 1.000000 -f 1 1.00 +f 1 1 0.781006 1.000000 -g 1 1.00 +g 1 1 0.259548 1.000000 -g 1 1.00 +g 1 1 0.561381 1.000000 -h 1 1.00 +h 1 1 0.328731 1.000000 ARSENIC -s 9 1.00 +s 9 1 0.147347 0.155473 2 0.312164 0.494617 3 0.661339 0.526705 @@ -67,15 +67,15 @@ s 9 1.00 7 13.322677 -0.000115 8 28.224956 -0.000595 9 59.796402 0.000127 -s 1 1.00 +s 1 1 0.189594 1.000000 -s 1 1.00 +s 1 1 0.778040 1.000000 -s 1 1.00 +s 1 1 0.971266 1.000000 -s 1 1.00 +s 1 1 1.979612 1.000000 -p 9 1.00 +p 9 1 0.090580 0.079101 2 0.188085 0.260718 3 0.390548 0.395065 @@ -85,37 +85,37 @@ p 9 1.00 7 7.260371 -0.001407 8 15.075781 0.001710 9 31.304069 -0.000275 -p 1 1.00 +p 1 1 0.133916 1.000000 -p 1 1.00 +p 1 1 0.356186 1.000000 -p 1 1.00 +p 1 1 0.833562 1.000000 -p 1 1.00 +p 1 1 1.430927 1.000000 -d 1 1.00 +d 1 1 0.268113 1.000000 -d 1 1.00 +d 1 1 0.697753 1.000000 -d 1 1.00 +d 1 1 1.185366 1.000000 -d 1 1.00 +d 1 1 2.118102 1.000000 -f 1 1.00 +f 1 1 0.422461 1.000000 -f 1 1.00 +f 1 1 0.973776 1.000000 -f 1 1.00 +f 1 1 2.020616 1.000000 -g 1 1.00 +g 1 1 0.695217 1.000000 -g 1 1.00 +g 1 1 1.690111 1.000000 -h 1 1.00 +h 1 1 1.258944 1.000000 BERYLLIUM -s 9 1.00 +s 9 1 0.030068 0.025105 2 0.054002 0.178890 3 0.096986 0.263939 @@ -125,15 +125,15 @@ s 9 1.00 7 1.009077 -0.114576 8 1.812290 -0.067207 9 3.254852 0.017250 -s 1 1.00 +s 1 1 0.012778 1.000000 -s 1 1.00 +s 1 1 0.108807 1.000000 -s 1 1.00 +s 1 1 0.216157 1.000000 -s 1 1.00 +s 1 1 1.207279 1.000000 -p 9 1.00 +p 9 1 0.015064 0.735052 2 0.028584 -0.476214 3 0.054236 0.564806 @@ -143,37 +143,37 @@ p 9 1.00 7 0.703030 0.067510 8 1.333967 -0.002868 9 2.531139 0.017869 -p 1 1.00 +p 1 1 0.072561 1.000000 -p 1 1.00 +p 1 1 0.501715 1.000000 -p 1 1.00 +p 1 1 0.184471 1.000000 -p 1 1.00 +p 1 1 2.128672 1.000000 -d 1 1.00 +d 1 1 0.090175 1.000000 -d 1 1.00 +d 1 1 0.743653 1.000000 -d 1 1.00 +d 1 1 0.238494 1.000000 -d 1 1.00 +d 1 1 0.933001 1.000000 -f 1 1.00 +f 1 1 0.129140 1.000000 -f 1 1.00 +f 1 1 0.299150 1.000000 -f 1 1.00 +f 1 1 0.739023 1.000000 -g 1 1.00 +g 1 1 0.316080 1.000000 -g 1 1.00 +g 1 1 0.863442 1.000000 -h 1 1.00 +h 1 1 0.409080 1.000000 BORON -s 9 1.00 +s 9 1 0.040569 0.032031 2 0.081044 0.243317 3 0.161898 0.434636 @@ -183,15 +183,15 @@ s 9 1.00 7 2.578276 -0.098781 8 5.150520 0.016164 9 10.288990 -0.000016 -s 1 1.00 +s 1 1 0.070664 1.000000 -s 1 1.00 +s 1 1 0.170896 1.000000 -s 1 1.00 +s 1 1 0.375720 1.000000 -s 1 1.00 +s 1 1 0.614105 1.000000 -p 9 1.00 +p 9 1 0.029207 0.019909 2 0.058408 0.141775 3 0.116803 0.294463 @@ -201,37 +201,37 @@ p 9 1.00 7 1.868068 0.066454 8 3.735743 0.021248 9 7.470701 0.002837 -p 1 1.00 +p 1 1 0.057917 1.000000 -p 1 1.00 +p 1 1 0.143772 1.000000 -p 1 1.00 +p 1 1 0.436327 1.000000 -p 1 1.00 +p 1 1 0.566611 1.000000 -d 1 1.00 +d 1 1 0.134838 1.000000 -d 1 1.00 +d 1 1 0.380163 1.000000 -d 1 1.00 +d 1 1 0.808233 1.000000 -d 1 1.00 +d 1 1 1.022256 1.000000 -f 1 1.00 +f 1 1 0.272717 1.000000 -f 1 1.00 +f 1 1 0.799174 1.000000 -f 1 1.00 +f 1 1 1.002171 1.000000 -g 1 1.00 +g 1 1 0.486131 1.000000 -g 1 1.00 +g 1 1 0.824366 1.000000 -h 1 1.00 +h 1 1 0.632779 1.000000 CHLORINE -s 9 1.00 +s 9 1 0.119944 0.148917 2 0.257348 0.503616 3 0.552157 0.523995 @@ -241,15 +241,15 @@ s 9 1.00 7 11.701243 -0.001301 8 25.105812 -0.000294 9 53.866226 0.000076 -s 1 1.00 +s 1 1 0.152049 1.000000 -s 1 1.00 +s 1 1 0.639110 1.000000 -s 1 1.00 +s 1 1 0.801438 1.000000 -s 1 1.00 +s 1 1 1.671380 1.000000 -p 9 1.00 +p 9 1 0.074374 0.084925 2 0.155084 0.270658 3 0.323378 0.396022 @@ -259,37 +259,37 @@ p 9 1.00 7 6.113450 -0.000951 8 12.747651 0.001501 9 26.581165 -0.000249 -p 1 1.00 +p 1 1 0.103926 1.000000 -p 1 1.00 +p 1 1 0.275582 1.000000 -p 1 1.00 +p 1 1 0.667436 1.000000 -p 1 1.00 +p 1 1 1.171614 1.000000 -d 1 1.00 +d 1 1 0.237419 1.000000 -d 1 1.00 +d 1 1 0.729517 1.000000 -d 1 1.00 +d 1 1 0.924049 1.000000 -d 1 1.00 +d 1 1 1.522182 1.000000 -f 1 1.00 +f 1 1 0.335123 1.000000 -f 1 1.00 +f 1 1 0.789116 1.000000 -f 1 1.00 +f 1 1 1.609975 1.000000 -g 1 1.00 +g 1 1 0.576133 1.000000 -g 1 1.00 +g 1 1 1.402971 1.000000 -h 1 1.00 +h 1 1 1.099609 1.000000 CARBON -s 9 1.00 +s 9 1 0.051344 0.013991 2 0.102619 0.169852 3 0.205100 0.397529 @@ -299,15 +299,15 @@ s 9 1.00 7 3.272791 -0.121499 8 6.541187 0.015176 9 13.073594 -0.000705 -s 1 1.00 +s 1 1 0.098302 1.000000 -s 1 1.00 +s 1 1 0.232034 1.000000 -s 1 1.00 +s 1 1 0.744448 1.000000 -s 1 1.00 +s 1 1 1.009914 1.000000 -p 9 1.00 +p 9 1 0.029281 0.001787 2 0.058547 0.050426 3 0.117063 0.191634 @@ -317,37 +317,37 @@ p 9 1.00 7 1.871016 0.112024 8 3.741035 0.054425 9 7.480076 0.021931 -p 1 1.00 +p 1 1 0.084047 1.000000 -p 1 1.00 +p 1 1 0.216618 1.000000 -p 1 1.00 +p 1 1 0.576869 1.000000 -p 1 1.00 +p 1 1 1.006252 1.000000 -d 1 1.00 +d 1 1 0.206619 1.000000 -d 1 1.00 +d 1 1 0.606933 1.000000 -d 1 1.00 +d 1 1 1.001526 1.000000 -d 1 1.00 +d 1 1 1.504882 1.000000 -f 1 1.00 +f 1 1 0.400573 1.000000 -f 1 1.00 +f 1 1 1.099564 1.000000 -f 1 1.00 +f 1 1 1.501091 1.000000 -g 1 1.00 +g 1 1 0.797648 1.000000 -g 1 1.00 +g 1 1 1.401343 1.000000 -h 1 1.00 +h 1 1 1.001703 1.000000 FLUORINE -s 9 1.00 +s 9 1 0.172723 0.070240 2 0.364875 0.311088 3 0.770795 0.444675 @@ -357,15 +357,15 @@ s 9 1.00 7 15.350300 0.009104 8 32.427348 0.000810 9 68.502433 -0.000133 -s 1 1.00 +s 1 1 0.191146 1.000000 -s 1 1.00 +s 1 1 0.459697 1.000000 -s 1 1.00 +s 1 1 1.250265 1.000000 -s 1 1.00 +s 1 1 2.542428 1.000000 -p 9 1.00 +p 9 1 0.101001 0.035321 2 0.204414 0.136924 3 0.413707 0.249353 @@ -375,37 +375,37 @@ p 9 1.00 7 6.941026 0.088542 8 14.047737 0.039843 9 28.430799 0.003378 -p 1 1.00 +p 1 1 0.170574 1.000000 -p 1 1.00 +p 1 1 0.489019 1.000000 -p 1 1.00 +p 1 1 1.505085 1.000000 -p 1 1.00 +p 1 1 2.018698 1.000000 -d 1 1.00 +d 1 1 0.517711 1.000000 -d 1 1.00 +d 1 1 1.523306 1.000000 -d 1 1.00 +d 1 1 3.901897 1.000000 -d 1 1.00 +d 1 1 5.603581 1.000000 -f 1 1.00 +f 1 1 0.981494 1.000000 -f 1 1.00 +f 1 1 2.950321 1.000000 -f 1 1.00 +f 1 1 4.297889 1.000000 -g 1 1.00 +g 1 1 1.638933 1.000000 -g 1 1.00 +g 1 1 4.619953 1.000000 -h 1 1.00 +h 1 1 2.963127 1.000000 HELIUM -s 9 1.00 +s 9 1 0.077786 0.012425 2 0.161528 0.128251 3 0.335425 0.282221 @@ -415,15 +415,15 @@ s 9 1.00 7 6.237154 0.064912 8 12.951926 0.038892 9 26.895662 0.002531 -s 1 1.00 +s 1 1 1.324312 1.000000 -s 1 1.00 +s 1 1 0.876976 1.000000 -s 1 1.00 +s 1 1 0.294075 1.000000 -s 1 1.00 +s 1 1 0.116506 1.000000 -p 8 1.00 +p 8 1 0.228528 -0.000116 2 0.422019 2.116950 3 0.779333 -2.182954 @@ -432,27 +432,27 @@ p 8 1.00 6 4.907934 0.469710 7 9.063386 -0.224631 8 16.737180 0.098422 -p 1 1.00 +p 1 1 6.741009 1.000000 -p 1 1.00 +p 1 1 2.647340 1.000000 -p 1 1.00 +p 1 1 0.893850 1.000000 -d 1 1.00 +d 1 1 1.842278 1.000000 -d 1 1.00 +d 1 1 2.175208 1.000000 -d 1 1.00 +d 1 1 4.285515 1.000000 -f 1 1.00 +f 1 1 0.749734 1.000000 -f 1 1.00 +f 1 1 1.632074 1.000000 -g 1 1.00 +g 1 1 0.623669 1.000000 HYDROGEN -s 9 1.00 +s 9 1 0.013000 0.000706 2 0.029900 -0.002119 3 0.068770 0.057693 @@ -462,15 +462,15 @@ s 9 1.00 7 1.924458 0.097443 8 4.426254 0.029966 9 10.180385 -0.000452 -s 1 1.00 +s 1 1 0.122344 1.000000 -s 1 1.00 +s 1 1 0.402892 1.000000 -s 1 1.00 +s 1 1 0.715047 1.000000 -s 1 1.00 +s 1 1 1.379838 1.000000 -p 9 1.00 +p 9 1 0.003000 0.001242 2 0.007800 -0.000913 3 0.020281 -0.000054 @@ -480,27 +480,27 @@ p 9 1.00 7 0.926774 -0.013929 8 2.409612 -0.009395 9 6.264991 -0.000347 -p 1 1.00 +p 1 1 0.784765 1.000000 -p 1 1.00 +p 1 1 0.173606 1.000000 -p 1 1.00 +p 1 1 0.513665 1.000000 -d 1 1.00 +d 1 1 2.917388 1.000000 -d 1 1.00 +d 1 1 0.466379 1.000000 -d 1 1.00 +d 1 1 1.132171 1.000000 -f 1 1.00 +f 1 1 1.649608 1.000000 -f 1 1.00 +f 1 1 0.793185 1.000000 -g 1 1.00 +g 1 1 1.606813 1.000000 LITHIUM -s 9 1.00 +s 9 1 0.010125 0.007841 2 0.023437 0.258118 3 0.054251 0.423307 @@ -510,15 +510,15 @@ s 9 1.00 7 1.557659 0.007736 8 3.605689 0.003630 9 8.346494 -0.000646 -s 1 1.00 +s 1 1 0.025010 1.000000 -s 1 1.00 +s 1 1 0.104917 1.000000 -s 1 1.00 +s 1 1 0.670681 1.000000 -s 1 1.00 +s 1 1 1.004881 1.000000 -p 9 1.00 +p 9 1 0.018300 -0.005906 2 0.031699 -0.031422 3 0.054908 -0.043628 @@ -528,35 +528,35 @@ p 9 1.00 7 0.494330 -0.030830 8 0.856273 0.006185 9 1.483225 -0.008621 -p 1 1.00 +p 1 1 0.081041 1.000000 -p 1 1.00 +p 1 1 0.138470 1.000000 -p 1 1.00 +p 1 1 0.404355 1.000000 -p 1 1.00 +p 1 1 0.806184 1.000000 -d 1 1.00 +d 1 1 0.065574 1.000000 -d 1 1.00 +d 1 1 0.835758 1.000000 -d 1 1.00 +d 1 1 0.161784 1.000000 -d 1 1.00 +d 1 1 0.986350 1.000000 -f 1 1.00 +f 1 1 0.152988 1.000000 -f 1 1.00 +f 1 1 0.420698 1.000000 -f 1 1.00 +f 1 1 0.856748 1.000000 -g 1 1.00 +g 1 1 0.254479 1.000000 -g 1 1.00 +g 1 1 0.457496 1.000000 MAGNESIUM -s 9 1.00 +s 9 1 0.030975 0.165290 2 0.062959 0.506272 3 0.127970 0.333197 @@ -566,15 +566,15 @@ s 9 1.00 7 2.184285 0.048310 8 4.439759 -0.005312 9 9.024217 0.000465 -s 1 1.00 +s 1 1 0.023503 1.000000 -s 1 1.00 +s 1 1 0.061201 1.000000 -s 1 1.00 +s 1 1 0.764885 1.000000 -s 1 1.00 +s 1 1 1.054291 1.000000 -p 9 1.00 +p 9 1 0.047055 1.502038 2 0.083253 -1.433944 3 0.147298 1.318987 @@ -584,37 +584,37 @@ p 9 1.00 7 1.443383 0.086774 8 2.553745 -0.028677 9 4.518286 0.006085 -p 1 1.00 +p 1 1 0.082386 1.000000 -p 1 1.00 +p 1 1 0.177931 1.000000 -p 1 1.00 +p 1 1 0.385451 1.000000 -p 1 1.00 +p 1 1 0.833239 1.000000 -d 1 1.00 +d 1 1 0.102058 1.000000 -d 1 1.00 +d 1 1 0.815528 1.000000 -d 1 1.00 +d 1 1 0.222855 1.000000 -d 1 1.00 +d 1 1 0.973775 1.000000 -f 1 1.00 +f 1 1 0.141691 1.000000 -f 1 1.00 +f 1 1 0.425441 1.000000 -f 1 1.00 +f 1 1 0.847636 1.000000 -g 1 1.00 +g 1 1 0.171110 1.000000 -g 1 1.00 +g 1 1 0.438459 1.000000 -h 1 1.00 +h 1 1 0.360937 1.000000 SODIUM -s 9 1.00 +s 9 1 0.013061 0.200118 2 0.030041 0.467652 3 0.069092 0.227738 @@ -624,15 +624,15 @@ s 9 1.00 7 1.933315 0.003741 8 4.446533 -0.001117 9 10.226816 0.000244 -s 1 1.00 +s 1 1 0.063999 1.000000 -s 1 1.00 +s 1 1 0.414207 1.000000 -s 1 1.00 +s 1 1 0.848058 1.000000 -s 1 1.00 +s 1 1 1.097178 1.000000 -p 9 1.00 +p 9 1 0.002593 -0.002840 2 0.006741 0.005340 3 0.017525 -0.025936 @@ -642,35 +642,35 @@ p 9 1.00 7 0.800738 0.006199 8 2.081847 -0.001026 9 5.412617 0.000168 -p 1 1.00 +p 1 1 0.062027 1.000000 -p 1 1.00 +p 1 1 0.098643 1.000000 -p 1 1.00 +p 1 1 0.404379 1.000000 -p 1 1.00 +p 1 1 0.845826 1.000000 -d 1 1.00 +d 1 1 0.058125 1.000000 -d 1 1.00 +d 1 1 0.824577 1.000000 -d 1 1.00 +d 1 1 0.131674 1.000000 -d 1 1.00 +d 1 1 0.979694 1.000000 -f 1 1.00 +f 1 1 0.112793 1.000000 -f 1 1.00 +f 1 1 0.429471 1.000000 -f 1 1.00 +f 1 1 0.848460 1.000000 -g 1 1.00 +g 1 1 0.285680 1.000000 -g 1 1.00 +g 1 1 0.467702 1.000000 NEON -s 9 1.00 +s 9 1 0.205835 0.057514 2 0.391384 0.215776 3 0.744196 0.374799 @@ -680,15 +680,15 @@ s 9 1.00 7 9.727994 -0.085909 8 18.497256 0.006816 9 35.171534 0.000206 -s 1 1.00 +s 1 1 0.318678 1.000000 -s 1 1.00 +s 1 1 0.830178 1.000000 -s 1 1.00 +s 1 1 1.591904 1.000000 -s 1 1.00 +s 1 1 2.744999 1.000000 -p 9 1.00 +p 9 1 0.121772 0.029943 2 0.238248 0.114200 3 0.466136 0.219618 @@ -698,37 +698,37 @@ p 9 1.00 7 6.830378 0.112176 8 13.363732 0.063317 9 26.146332 0.008057 -p 1 1.00 +p 1 1 0.218226 1.000000 -p 1 1.00 +p 1 1 0.636921 1.000000 -p 1 1.00 +p 1 1 1.888191 1.000000 -p 1 1.00 +p 1 1 3.020108 1.000000 -d 1 1.00 +d 1 1 0.654924 1.000000 -d 1 1.00 +d 1 1 1.931502 1.000000 -d 1 1.00 +d 1 1 5.027566 1.000000 -d 1 1.00 +d 1 1 6.989700 1.000000 -f 1 1.00 +f 1 1 1.314297 1.000000 -f 1 1.00 +f 1 1 4.065928 1.000000 -f 1 1.00 +f 1 1 5.587487 1.000000 -g 1 1.00 +g 1 1 2.070925 1.000000 -g 1 1.00 +g 1 1 6.073107 1.000000 -h 1 1.00 +h 1 1 3.743118 1.000000 NITROGEN -s 9 1.00 +s 9 1 0.098869 0.067266 2 0.211443 0.334290 3 0.452197 0.454257 @@ -738,15 +738,15 @@ s 9 1.00 7 9.459462 0.014437 8 20.230246 0.000359 9 43.264919 -0.000094 -s 1 1.00 +s 1 1 0.115320 1.000000 -s 1 1.00 +s 1 1 0.286632 1.000000 -s 1 1.00 +s 1 1 0.702011 1.000000 -s 1 1.00 +s 1 1 1.532221 1.000000 -p 9 1.00 +p 9 1 0.073234 0.035758 2 0.145867 0.153945 3 0.290535 0.277656 @@ -756,37 +756,37 @@ p 9 1.00 7 4.572652 0.067219 8 9.107739 0.031594 9 18.140657 0.003301 -p 1 1.00 +p 1 1 0.120601 1.000000 -p 1 1.00 +p 1 1 0.322697 1.000000 -p 1 1.00 +p 1 1 0.978538 1.000000 -p 1 1.00 +p 1 1 1.272759 1.000000 -d 1 1.00 +d 1 1 0.305579 1.000000 -d 1 1.00 +d 1 1 0.891436 1.000000 -d 1 1.00 +d 1 1 1.542532 1.000000 -d 1 1.00 +d 1 1 2.798122 1.000000 -f 1 1.00 +f 1 1 0.587676 1.000000 -f 1 1.00 +f 1 1 1.592967 1.000000 -f 1 1.00 +f 1 1 2.443045 1.000000 -g 1 1.00 +g 1 1 1.038637 1.000000 -g 1 1.00 +g 1 1 2.842018 1.000000 -h 1 1.00 +h 1 1 2.272542 1.000000 OXYGEN -s 9 1.00 +s 9 1 0.125346 0.055741 2 0.268022 0.304848 3 0.573098 0.453752 @@ -796,15 +796,15 @@ s 9 1.00 7 11.980245 0.012024 8 25.616801 0.000407 9 54.775216 -0.000076 -s 1 1.00 +s 1 1 0.160664 1.000000 -s 1 1.00 +s 1 1 0.384526 1.000000 -s 1 1.00 +s 1 1 0.935157 1.000000 -s 1 1.00 +s 1 1 1.937532 1.000000 -p 9 1.00 +p 9 1 0.083598 0.044958 2 0.167017 0.150175 3 0.333673 0.255999 @@ -814,37 +814,37 @@ p 9 1.00 7 5.315785 0.082308 8 10.620108 0.039899 9 21.217318 0.004679 -p 1 1.00 +p 1 1 0.130580 1.000000 -p 1 1.00 +p 1 1 0.372674 1.000000 -p 1 1.00 +p 1 1 1.178227 1.000000 -p 1 1.00 +p 1 1 1.589967 1.000000 -d 1 1.00 +d 1 1 0.401152 1.000000 -d 1 1.00 +d 1 1 1.174596 1.000000 -d 1 1.00 +d 1 1 2.823972 1.000000 -d 1 1.00 +d 1 1 4.292433 1.000000 -f 1 1.00 +f 1 1 0.708666 1.000000 -f 1 1.00 +f 1 1 2.006788 1.000000 -f 1 1.00 +f 1 1 3.223721 1.000000 -g 1 1.00 +g 1 1 1.207657 1.000000 -g 1 1.00 +g 1 1 3.584495 1.000000 -h 1 1.00 +h 1 1 2.615818 1.000000 PHOSPHORUS -s 9 1.00 +s 9 1 0.074718 0.140225 2 0.160834 0.506746 3 0.346202 0.499893 @@ -854,15 +854,15 @@ s 9 1.00 7 7.432561 0.001798 8 15.998924 -0.000314 9 34.438408 0.000088 -s 1 1.00 +s 1 1 0.082092 1.000000 -s 1 1.00 +s 1 1 0.195525 1.000000 -s 1 1.00 +s 1 1 0.434767 1.000000 -s 1 1.00 +s 1 1 1.027573 1.000000 -p 9 1.00 +p 9 1 0.050242 0.072095 2 0.102391 0.278735 3 0.208669 0.411034 @@ -872,37 +872,37 @@ p 9 1.00 7 3.599410 -0.005103 8 7.335418 0.000328 9 14.949217 -0.000046 -p 1 1.00 +p 1 1 0.074159 1.000000 -p 1 1.00 +p 1 1 0.189382 1.000000 -p 1 1.00 +p 1 1 0.470798 1.000000 -p 1 1.00 +p 1 1 0.815677 1.000000 -d 1 1.00 +d 1 1 0.167800 1.000000 -d 1 1.00 +d 1 1 0.457307 1.000000 -d 1 1.00 +d 1 1 1.021650 1.000000 -d 1 1.00 +d 1 1 1.598720 1.000000 -f 1 1.00 +f 1 1 0.214751 1.000000 -f 1 1.00 +f 1 1 0.482380 1.000000 -f 1 1.00 +f 1 1 0.984966 1.000000 -g 1 1.00 +g 1 1 0.406484 1.000000 -g 1 1.00 +g 1 1 0.924507 1.000000 -h 1 1.00 +h 1 1 0.831913 1.000000 SILICON -s 9 1.00 +s 9 1 0.059887 0.167492 2 0.130108 0.532550 3 0.282668 0.464290 @@ -912,15 +912,15 @@ s 9 1.00 7 6.297493 -0.000106 8 13.681707 -0.000145 9 29.724387 0.000067 -s 1 1.00 +s 1 1 0.075500 1.000000 -s 1 1.00 +s 1 1 0.196459 1.000000 -s 1 1.00 +s 1 1 0.424036 1.000000 -s 1 1.00 +s 1 1 0.920486 1.000000 -p 9 1.00 +p 9 1 0.036525 0.078761 2 0.076137 0.308331 3 0.158712 0.417773 @@ -930,37 +930,37 @@ p 9 1.00 7 2.996797 0.000744 8 6.246966 -0.000259 9 13.022097 -0.000022 -p 1 1.00 +p 1 1 0.048136 1.000000 -p 1 1.00 +p 1 1 0.115813 1.000000 -p 1 1.00 +p 1 1 0.238594 1.000000 -p 1 1.00 +p 1 1 0.496918 1.000000 -d 1 1.00 +d 1 1 0.127945 1.000000 -d 1 1.00 +d 1 1 0.353096 1.000000 -d 1 1.00 +d 1 1 0.805426 1.000000 -d 1 1.00 +d 1 1 1.247695 1.000000 -f 1 1.00 +f 1 1 0.172876 1.000000 -f 1 1.00 +f 1 1 0.402208 1.000000 -f 1 1.00 +f 1 1 0.833081 1.000000 -g 1 1.00 +g 1 1 0.299885 1.000000 -g 1 1.00 +g 1 1 0.647054 1.000000 -h 1 1.00 +h 1 1 0.557542 1.000000 SULFUR -s 9 1.00 +s 9 1 0.095120 0.140074 2 0.202385 0.490942 3 0.430611 0.515297 @@ -970,15 +970,15 @@ s 9 1.00 7 8.824926 0.007266 8 18.776623 -0.001602 9 39.950656 0.000271 -s 1 1.00 +s 1 1 0.113918 1.000000 -s 1 1.00 +s 1 1 0.282790 1.000000 -s 1 1.00 +s 1 1 0.626702 1.000000 -s 1 1.00 +s 1 1 1.338226 1.000000 -p 9 1.00 +p 9 1 0.057087 0.081938 2 0.115901 0.251826 3 0.235305 0.376344 @@ -988,32 +988,32 @@ p 9 1.00 7 3.997726 -0.017191 8 8.116307 0.002580 9 16.477979 -0.000222 -p 1 1.00 +p 1 1 0.079101 1.000000 -p 1 1.00 +p 1 1 0.210632 1.000000 -p 1 1.00 +p 1 1 0.522537 1.000000 -p 1 1.00 +p 1 1 0.924454 1.000000 -d 1 1.00 +d 1 1 0.186546 1.000000 -d 1 1.00 +d 1 1 0.462328 1.000000 -d 1 1.00 +d 1 1 0.955579 1.000000 -d 1 1.00 +d 1 1 2.334308 1.000000 -f 1 1.00 +f 1 1 0.274343 1.000000 -f 1 1.00 +f 1 1 0.661568 1.000000 -f 1 1.00 +f 1 1 1.389533 1.000000 -g 1 1.00 +g 1 1 0.486698 1.000000 -g 1 1.00 +g 1 1 1.166495 1.000000 -h 1 1.00 +h 1 1 0.839494 1.000000